HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P1 (1) | 7.956 | 14.952 | 16.253 | 79.13 | 79.66 | 82.82 | - | - | Download CIF |
| MACE | P1 (1) | 7.668 | 14.847 | 16.248 | 78.28 | 80.33 | 81.02 | -1244.903 eV | 1.03% | Download CIF |
| MACE-OFF | P1 (1) | 7.890 | 14.742 | 16.046 | 79.49 | 79.73 | 83.19 | -140932.908 kJ/mol | 0.66% | Download CIF |
| UMA Best | P1 (1) | 7.959 | 14.957 | 16.260 | 79.12 | 79.66 | 82.82 | -1240.301 eV | 0.02% | Download CIF |
| GAFF+MACE | P1 (1) | 7.662 | 14.908 | 16.197 | 77.93 | 80.26 | 80.86 | -1244.901 eV | 1.07% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 7.856 | 14.923 | 15.935 | 78.05 | 79.81 | 82.98 | -140932.829 kJ/mol | 0.70% | Download CIF |
| GAFF+UMA | P1 (1) | 7.946 | 15.183 | 16.165 | 77.78 | 80.14 | 82.37 | -1240.126 eV | 0.58% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.